(R)-5-((4-(3-aminopiperidin-1-yl)-3-(but-2-yn-1-yl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)methyl)-2-chloro-N,N-dimethylbenzamide

ID: ALA5279728

Chembl Id: CHEMBL5279728

Max Phase: Preclinical

Molecular Formula: C23H28ClN5O3

Molecular Weight: 457.96

Names and Identifiers

Canonical SMILES:  CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)c(C(=O)N(C)C)c2)c1=O

Standard InChI:  InChI=1S/C23H28ClN5O3/c1-4-5-11-28-20(27-10-6-7-17(25)15-27)13-21(30)29(23(28)32)14-16-8-9-19(24)18(12-16)22(31)26(2)3/h8-9,12-13,17H,6-7,10-11,14-15,25H2,1-3H3/t17-/m1/s1

Standard InChI Key:  CQDKWYPGWAEELX-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA5279728

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 457.96

Molecular Weight (Monoisotopic): 457.1881

AlogP: 1.36

#Rotatable Bonds: 5

Polar Surface Area: 93.57

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.47

CX LogP: 2.27

CX LogD: 0.24

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -1.25

References

1. Kumar S, Mittal A, Mittal A..  (2021)  A review upon medicinal perspective and designing rationale of DPP-4 inhibitors.,  46  [PMID:34428715] [10.1016/j.bmc.2021.116354]

Source

Source(1):

• Scientific Literature